3-(propan-2-yl)-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 551316
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: n1c(onc1C(C)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CC(c1noc(n1)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C15H16N4O/c1-11(2)14-17-15(20-18-14)13-6-3-5-12(9-13)10-19-8-4-7-16-19/h3-9,11H,10H2,1-2H3
• InChIKey: VRVQHHJBANKXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6110551
• LogD (pH = 7.4): 3.611177
• Log P: 3.6111784
• 摩尔折射率: 99.1175 cm^3
• 极化性: 29.318869 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.21
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4